<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="grrm.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module cmlx:templateRef="final-geometry"/>
         <module cmlx:templateRef="frequencies"/>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar cmlx:templateRef="program.name" dataType="xsd:string">GRRM</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">23</scalar>
               </parameter>
               <parameter dictRef="cc:programDate">
                  <scalar dataType="xsd:string">January 23, 2023</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:jobtype">
                  <scalar dataType="xsd:string">Saddle</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">wB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2svpp</scalar>
               </parameter>
               <parameter dictRef="cc:charge">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:irc" id="irc">
               <module id="irc-center">
                  <molecule cmlx:templateRef="atom" id="irc-center.0">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.52935351" y3="-2.45054526" z3="3.31059916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.6735022" y3="-3.36938381" z3="3.90523692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.26863422" y3="-1.63971263" z3="4.01257869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.65877092" y3="-2.60349937" z3="2.64974176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.7782047" y3="-2.11927968" z3="2.49336374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.88932889" y3="-2.86972265" z3="1.68996605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.63733355" y3="-1.14733422" z3="1.98343674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.08925859" y3="-2.08681175" z3="3.28456226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.27034711" y3="-3.06955838" z3="3.7544438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.9208031" y3="-1.91572357" z3="2.57909657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-5.16815681" y3="-1.01015572" z3="4.37748868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.21924498" y3="-0.93815578" z3="4.71749878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.88012141" y3="-0.02472984" z3="3.97387023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.34259647" y3="-1.33171131" z3="5.59422728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.31590797" y3="-0.86164594" z3="7.03360232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.89550165" y3="-1.76050089" z3="6.54677633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.61762932" y3="-1.20030211" z3="8.04299221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.2437725" y3="0.22365329" z3="7.14092634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.70762118" y3="1.15861587" z3="7.50612939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.85464615" y3="0.45224333" z3="6.12979721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.07927702" y3="-0.13609585" z3="8.06521792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.46685055" y3="-0.29659806" z3="9.09020537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.60357289" y3="0.73202451" z3="8.12801409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.7232119" y3="-1.3651634" z3="7.63444206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.04529596" y3="-1.23703436" z3="6.58331295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.07515853" y3="-2.25983505" z3="7.65001836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.94323069" y3="-1.61729233" z3="8.51680782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.64589656" y3="-1.7732684" z3="9.56933288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.49967546" y3="-2.5121829" z3="8.18923351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.6391619" y3="-0.7595243" z3="8.49089199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.54027207" y3="-2.48939498" z3="6.13814792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.69505186" y3="-2.26406386" z3="7.22328956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.52216212" y3="-0.40457239" z3="6.23624299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.43871015" y3="0.57052842" z3="5.74265469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.14838904" y3="3.36753844" z3="8.90629018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.83167233" y3="3.39908302" z3="9.77337772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.18912605" y3="4.35128024" z3="8.40872016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.12347282" y3="3.22856778" z3="9.29424445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.52517917" y3="2.24348842" z3="7.94462154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.5409476" y3="2.42214006" z3="7.54507484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.84450455" y3="2.2670656" z3="7.07637633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.47657571" y3="0.87000003" z3="8.6057427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13397949" y3="0.87215222" z3="9.49779341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.4678313" y3="0.63774342" z3="8.98876103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.97872896" y3="-0.29146154" z3="7.77467104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.9217928" y3="-1.4604137" z3="8.26774399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.84742912" y3="-0.03111335" z3="7.12778785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.5294,-2.4505,3.3106;-2.6735,-3.3694,3.9052;-2.2686,-1.6397,4.0126;-1.6588,-2.6035,2.6497;-3.7782,-2.1193,2.4934;-3.8893,-2.8697,1.69;-3.6373,-1.1473,1.9834;-5.0893,-2.0868,3.2846;-5.2703,-3.0696,3.7544;-5.9208,-1.9157,2.5791;-5.1682,-1.0102,4.3775;-6.2192,-.9382,4.7175;-4.8801,-.0247,3.9739;-4.3426,-1.3317,5.5942;-2.3159,-.8616,7.0336;-1.8955,-1.7605,6.5468;-2.6176,-1.2003,8.043;-1.2438,.2237,7.1409;-1.7076,1.1586,7.5061;-.8546,.4522,6.1298;-.0793,-.1361,8.0652;-.4669,-.2966,9.0902;.6036,.732,8.128;.7232,-1.3652,7.6344;1.0453,-1.237,6.5833;.0752,-2.2598,7.65;1.9432,-1.6173,8.5168;1.6459,-1.7733,9.5693;2.4997,-2.5122,8.1892;2.6392,-.7595,8.4909;-4.5403,-2.4894,6.1381;-4.6951,-2.2641,7.2233;-3.5222,-.4046,6.2362;-3.4387,.5705,5.7427;-4.1484,3.3675,8.9063;-4.8317,3.3991,9.7734;-4.1891,4.3513,8.4087;-3.1235,3.2286,9.2942;-4.5252,2.2435,7.9446;-5.5409,2.4221,7.5451;-3.8445,2.2671,7.0764;-4.4766,.87,8.6057;-5.134,.8722,9.4978;-3.4678,.6377,8.9888;-4.9787,-.2915,7.7747;-4.9218,-1.4604,8.2677;-5.8474,-.0311,7.1278;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.264752623774</scalar>
                  <scalar dictRef="cc:ircStep" id="step">0</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">FORWARD</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">BACKWARD</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module dictRef="cc:vibrations">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.92922663" y3="2.34453845" z3="1.72302597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.19221743" y3="2.59755559" z3="-0.41170723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-1.45191474" y3="3.4132588" z3="-1.115358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.9920183" y3="1.84619146" z3="-0.5299527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="0.10695014" y3="2.03836976" z3="-0.95143474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="0.11160304" y3="1.5272447" z3="-2.11399284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="1.006148" y3="2.60530362" z3="-0.61840588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:2.6372,-2.5948,.6981;2.6023,-2.7801,-.3896;1.6949,-2.0931,.9786;2.653,-3.5716,1.2115;3.8624,-1.7631,1.0782;4.7691,-2.3805,.9449;3.8194,-1.5158,2.156;4.0545,-.4741,.2736;4.1542,-.7115,-.8003;5.0047,-.0054,.5832;2.9389,.5699,.433;3.2917,1.5234,-.0051;2.7264,.7518,1.5001;1.6711,.2055,-.2917;-.7425,-.548,-.2071;-.332,-1.5346,-.4896;-1.1832,-.1463,-1.1394;-1.8274,-.7193,.857;-2.1358,.2765,1.226;-1.4,-1.2481,1.7309;-3.0708,-1.4647,.369;-3.5324,-.8945,-.4606;-3.8179,-1.4782,1.1848;-2.8159,-2.9013,-.0908;-2.2853,-3.4494,.7112;-2.1376,-2.9006,-.9628;-4.0984,-3.6443,-.4567;-4.6353,-3.1298,-1.2738;-3.8861,-4.6743,-.7912;-4.7851,-3.7051,.4066;1.7862,-.0893,-1.5467;1.0111,.5397,-2.0524;.4001,.328,.2691;.3783,.6262,1.3236;-2.456,3.8348,1.407;-2.6922,4.6773,.7331;-2.404,4.23,2.4356;-3.3008,3.1245,1.3614;-1.149,3.1551,1.0072;-.3147,3.8763,1.0923;-.9292,2.3445,1.723;-1.1922,2.5976,-.4117;-1.4519,3.4133,-1.1154;-1.992,1.8462,-.53;.107,2.0384,-.9514;.1116,1.5272,-2.114;1.0061,2.6053,-.6184;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="2.63719121" y3="-2.59476647" z3="0.69809525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="2.6023236" y3="-2.78009943" z3="-0.38959639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="1.69491479" y3="-2.09311872" z3="0.97856643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="2.65301726" y3="-3.57160775" z3="1.21148804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="3.86239748" y3="-1.76313759" z3="1.07823066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="4.76906187" y3="-2.38050685" z3="0.94490419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="3.81943426" y3="-1.51575507" z3="2.15596172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="4.05451299" y3="-0.47413668" z3="0.27356934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="4.15423696" y3="-0.71148544" z3="-0.8002525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="5.00466386" y3="-0.00537616" z3="0.58324041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="2.93892879" y3="0.5698722" z3="0.43300163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="3.29170845" y3="1.52337209" z3="-0.00513269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="2.72643097" y3="0.75179189" z3="1.50009409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="1.67106961" y3="0.20550821" z3="-0.29168635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.74249299" y3="-0.5480141" z3="-0.20714069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.33200078" y3="-1.5346077" z3="-0.48964816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.18320625" y3="-0.14634112" z3="-1.13935438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.82741053" y3="-0.71925898" z3="0.85704747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-2.13575528" y3="0.27648873" z3="1.22595655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39995343" y3="-1.24812063" z3="1.73091282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-3.07075829" y3="-1.46472741" z3="0.36904417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-3.53239963" y3="-0.89453632" z3="-0.46062014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-3.81788066" y3="-1.47824788" z3="1.18481724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-2.81593569" y3="-2.90132602" z3="-0.09075278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.28529645" y3="-3.44935811" z3="0.71118887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.13756363" y3="-2.9006423" z3="-0.96279866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-4.09836978" y3="-3.64429492" z3="-0.45673667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-4.63526785" y3="-3.12977219" z3="-1.27377518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-3.886128" y3="-4.67427827" z3="-0.79118037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-4.78512189" y3="-3.70511022" z3="0.40664673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="0.40010259" y3="0.32798849" z3="0.26913866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.37830432" y3="0.62623068" z3="1.32364882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-2.69215339" y3="4.67731664" z3="0.73306875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.40402478" y3="4.2300123" z3="2.43563629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.30078" y3="3.12447955" z3="1.36144787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.14899125" y3="3.15507969" z3="1.00716986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.31473534" y3="3.87626885" z3="1.09227417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.92922663" y3="2.34453845" z3="1.72302597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.19221743" y3="2.59755559" z3="-0.41170723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-1.45191474" y3="3.4132588" z3="-1.115358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.9920183" y3="1.84619146" z3="-0.5299527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="0.10695014" y3="2.03836976" z3="-0.95143474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="0.11160304" y3="1.5272447" z3="-2.11399284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="1.006148" y3="2.60530362" z3="-0.61840588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
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</formula>
</molecule>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermo">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                     <list cmlx:templateRef="state"/>
                     <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264752623774</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429517344661</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.835235279113</scalar>
                     <scalar cmlx:templateRef="thermal-tr" dataType="xsd:double" dictRef="cc:ethermo.trans" units="nonsi:hartree">0.001416276854</scalar>
                     <scalar cmlx:templateRef="thermal-rot" dataType="xsd:double" dictRef="cc:ethermo.rot" units="nonsi:hartree">0.001416276854</scalar>
                     <scalar cmlx:templateRef="thermal-vib" dataType="xsd:double" dictRef="cc:ethermo.vib" units="nonsi:hartree">0.447385093580</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451161831857</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.813590791917</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
                     <scalar cmlx:templateRef="entropy-tr" dataType="xsd:double" dictRef="cc:s.trans" units="nonsi2:hartree.K-1">0.000067496735</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000054078116</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber" units="nonsi2:hartree.K-1">1</scalar>
                     <list cmlx:templateRef="entropy-rot"/>
                     <scalar cmlx:templateRef="entropy-vib" dataType="xsd:double" dictRef="cc:s.vib" units="nonsi2:hartree.K-1">0.000118699639</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.379523992586</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.885228631188</scalar>
                  </module>
                  <module cmlx:templateRef="thermo">
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                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                     <list cmlx:templateRef="state"/>
                     <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264752623774</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429517344661</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.835235279113</scalar>
                     <scalar cmlx:templateRef="thermal-tr" dataType="xsd:double" dictRef="cc:ethermo.trans" units="nonsi:hartree">0.001416276854</scalar>
                     <scalar cmlx:templateRef="thermal-rot" dataType="xsd:double" dictRef="cc:ethermo.rot" units="nonsi:hartree">0.001416276854</scalar>
                     <scalar cmlx:templateRef="thermal-vib" dataType="xsd:double" dictRef="cc:ethermo.vib" units="nonsi:hartree">0.447385093580</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451161831857</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.813590791917</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
                     <scalar cmlx:templateRef="entropy-tr" dataType="xsd:double" dictRef="cc:s.trans" units="nonsi2:hartree.K-1">0.000067496735</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000054078116</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber" units="nonsi2:hartree.K-1">1</scalar>
                     <list cmlx:templateRef="entropy-rot"/>
                     <scalar cmlx:templateRef="entropy-vib" dataType="xsd:double" dictRef="cc:s.vib" units="nonsi2:hartree.K-1">0.000118699639</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.379523992586</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.885228631188</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
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                  </atom>
                  <atom elementType="H" id="a4" x3="-1.65877092" y3="-2.60349937" z3="2.64974176">
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                  </atom>
                  <atom elementType="C" id="a5" x3="-3.7782047" y3="-2.11927968" z3="2.49336374">
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                  </atom>
                  <atom elementType="H" id="a6" x3="-3.88932889" y3="-2.86972265" z3="1.68996605">
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                  </atom>
                  <atom elementType="H" id="a7" x3="-3.63733355" y3="-1.14733422" z3="1.98343674">
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                  </atom>
                  <atom elementType="C" id="a8" x3="-5.08925859" y3="-2.08681175" z3="3.28456226">
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                  </atom>
                  <atom elementType="H" id="a9" x3="-5.27034711" y3="-3.06955838" z3="3.7544438">
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                  </atom>
                  <atom elementType="H" id="a10" x3="-5.9208031" y3="-1.91572357" z3="2.57909657">
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                  <atom elementType="C" id="a11" x3="-5.16815681" y3="-1.01015572" z3="4.37748868">
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                  <atom elementType="H" id="a12" x3="-6.21924498" y3="-0.93815578" z3="4.71749878">
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                  <atom elementType="H" id="a13" x3="-4.88012141" y3="-0.02472984" z3="3.97387023">
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                  </atom>
                  <atom elementType="C" id="a14" x3="-4.34259647" y3="-1.33171131" z3="5.59422728">
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                  </atom>
                  <atom elementType="C" id="a15" x3="-2.31590797" y3="-0.86164594" z3="7.03360232">
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                  </atom>
                  <atom elementType="H" id="a16" x3="-1.89550165" y3="-1.76050089" z3="6.54677633">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a17" x3="-2.61762932" y3="-1.20030211" z3="8.04299221">
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                  </atom>
                  <atom elementType="C" id="a18" x3="-1.2437725" y3="0.22365329" z3="7.14092634">
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                  </atom>
                  <atom elementType="H" id="a19" x3="-1.70762118" y3="1.15861587" z3="7.50612939">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a20" x3="-0.85464615" y3="0.45224333" z3="6.12979721">
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                  </atom>
                  <atom elementType="C" id="a21" x3="-0.07927702" y3="-0.13609585" z3="8.06521792">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a22" x3="-0.46685055" y3="-0.29659806" z3="9.09020537">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a23" x3="0.60357289" y3="0.73202451" z3="8.12801409">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a24" x3="0.7232119" y3="-1.3651634" z3="7.63444206">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a25" x3="1.04529596" y3="-1.23703436" z3="6.58331295">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a26" x3="0.07515853" y3="-2.25983505" z3="7.65001836">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a27" x3="1.94323069" y3="-1.61729233" z3="8.51680782">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a28" x3="1.64589656" y3="-1.7732684" z3="9.56933288">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a29" x3="2.49967546" y3="-2.5121829" z3="8.18923351">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a30" x3="2.6391619" y3="-0.7595243" z3="8.49089199">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="O" id="a31" x3="-4.54027207" y3="-2.48939498" z3="6.13814792">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="H" id="a32" x3="-4.69505186" y3="-2.26406386" z3="7.22328956">
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                  </atom>
                  <atom elementType="C" id="a33" x3="-3.52216212" y3="-0.40457239" z3="6.23624299">
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                  </atom>
                  <atom elementType="H" id="a34" x3="-3.43871015" y3="0.57052842" z3="5.74265469">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a35" x3="-4.14838904" y3="3.36753844" z3="8.90629018">
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                  </atom>
                  <atom elementType="H" id="a36" x3="-4.83167233" y3="3.39908302" z3="9.77337772">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a37" x3="-4.18912605" y3="4.35128024" z3="8.40872016">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a38" x3="-3.12347282" y3="3.22856778" z3="9.29424445">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a39" x3="-4.52517917" y3="2.24348842" z3="7.94462154">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a40" x3="-5.5409476" y3="2.42214006" z3="7.54507484">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a41" x3="-3.84450455" y3="2.2670656" z3="7.07637633">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a42" x3="-4.47657571" y3="0.87000003" z3="8.6057427">
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                  </atom>
                  <atom elementType="H" id="a43" x3="-5.13397949" y3="0.87215222" z3="9.49779341">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a44" x3="-3.4678313" y3="0.63774342" z3="8.98876103">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a45" x3="-4.97872896" y3="-0.29146154" z3="7.77467104">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="O" id="a46" x3="-4.9217928" y3="-1.4604137" z3="8.26774399">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="H" id="a47" x3="-5.84742912" y3="-0.03111335" z3="7.12778785">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
               </bondArray>
               <formula concise="C15H30O2">
                  <atomArray count="15 30 2" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999994</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-2.5294,-2.4505,3.3106;-2.6735,-3.3694,3.9052;-2.2686,-1.6397,4.0126;-1.6588,-2.6035,2.6497;-3.7782,-2.1193,2.4934;-3.8893,-2.8697,1.69;-3.6373,-1.1473,1.9834;-5.0893,-2.0868,3.2846;-5.2703,-3.0696,3.7544;-5.9208,-1.9157,2.5791;-5.1682,-1.0102,4.3775;-6.2192,-.9382,4.7175;-4.8801,-.0247,3.9739;-4.3426,-1.3317,5.5942;-2.3159,-.8616,7.0336;-1.8955,-1.7605,6.5468;-2.6176,-1.2003,8.043;-1.2438,.2237,7.1409;-1.7076,1.1586,7.5061;-.8546,.4522,6.1298;-.0793,-.1361,8.0652;-.4669,-.2966,9.0902;.6036,.732,8.128;.7232,-1.3652,7.6344;1.0453,-1.237,6.5833;.0752,-2.2598,7.65;1.9432,-1.6173,8.5168;1.6459,-1.7733,9.5693;2.4997,-2.5122,8.1892;2.6392,-.7595,8.4909;-4.5403,-2.4894,6.1381;-4.6951,-2.2641,7.2233;-3.5222,-.4046,6.2362;-3.4387,.5705,5.7427;-4.1484,3.3675,8.9063;-4.8317,3.3991,9.7734;-4.1891,4.3513,8.4087;-3.1235,3.2286,9.2942;-4.5252,2.2435,7.9446;-5.5409,2.4221,7.5451;-3.8445,2.2671,7.0764;-4.4766,.87,8.6057;-5.134,.8722,9.4978;-3.4678,.6377,8.9888;-4.9787,-.2915,7.7747;-4.9218,-1.4604,8.2677;-5.8474,-.0311,7.1278;</scalar>
</formula>
</molecule>
            <module dictRef="energy.info" id="energy.info1">
               <scalar cmlx:templateRef="symmetry-group" dataType="xsd:string" dictRef="cc:pointgroup">--</scalar>
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            </module>
         </module>
      </module>
   </module>
</module>
